OEFastROCSOrientation_Subrocs now
performs optimizations at every heavy atom of the molecule with the
most heavy atoms, regardless of which molecule is the query and which
is the database molecule. At each translation, 4 inertial poses are
optimized, resulting in a total of [4 * number of heavy atoms of the
heaviest molecule] optimizations.

The following example scripts have been reworked to enable access to
additional features of FastROCS TK:

ShapeDatabaseServer.py

ShapeDatabaseClient.py

ShapeDatabaseClientHistogram.py

ShapeDatabaseProxy.py

Tversky sampling, shape-only searches, and basic alternative starting points
can be accessed via the client without having to rerun or modify the
server/proxy scripts. Users can submit a query as usual from the client
adding the relevant flags. The new flags are:

These scripts are not backwards compatible. The behavior of running
server/proxy/client scripts with mismatched versions is undefined. In
order to use the new client flags, ensure that the server and proxy
scripts are also updated to this version.

Warnings that are thrown for Tversky and Tanimoto scores greater than 1.0
have been simplified. Messages showing the actual Tversky/Tanimoto
calculation are now Debug-level messages.